Ionic Liquid Based Lithium Battery Electrolytes: Charge Carriers and Interactions Derived by Density Functional Theory Calculations
Artikel i vetenskaplig tidskrift, 2011

The solvation of lithium salts in ionic liquids (ILs) leads to the creation of a lithium ion carrying species quite different from those found in traditional nonaqueous lithium battery electrolytes. The most striking differences are that these species are composed only of ions and in general negatively charged. In many IL-based electrolytes, the dominant species are triplets, and the charge, stability, and size of the triplets have a large impact on the total ion conductivity, the lithium ion mobility, and also the lithium ion delivery at the electrode. As an inherent advantage, the triplets can be altered by selecting lithium salts and ionic liquids with different anions. Thus, within certain limits, the lithium ion carrying species can even be tailored toward distinct important properties for battery application. Here, we show by DFT calculations that the resulting charge carrying species from combinations of ionic liquids and lithium salts and also some resulting electrolyte properties can be predicted.

anion

polymer electrolytes

solvation

solvent

diffusion

conductivity

transport

raman-spectroscopy

bis(trifluoromethanesulfonyl)imide

bis(fluorosulfonyl)imide

1-butyl-3-methylimidazolium

Författare

Knut Angenendt

Chalmers University of Technology

Patrik Johansson

Chalmers, Teknisk fysik, Kondenserade materiens fysik

Journal of Physical Chemistry B

1520-6106 (ISSN) 1520-5207 (eISSN)

Vol. 115 7808-7813

Ämneskategorier

Annan teknik

Styrkeområden

Energi

Materialvetenskap

DOI

10.1021/jp2036108